MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00222926

Type: Neutral
Formula: C₁₇H₁₇N₅O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)C)c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H17N5O4S/c1-9(23)10-5-4-6-11(7-10)18-12(24)8-27-16-19-13-14(20-16)21(2)17(26)22(3)15(13)25/h4-7H,8H2,1-3H3,(H,18,24)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0702 kcal/mol

Physical Properties
Molecular Weight: 387.42 g/mol	logS: -4.72616	SlogP: 1.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0137284	Sterimol/B1: 2.65757	Sterimol/B2: 2.71746	Sterimol/B3: 3.47166
Sterimol/B4: 6.23295	Sterimol/L: 20.1761

Surface and Volume Properties
Accessible surface: 639.757	Positive charged surface: 413.449	Negative charged surface: 226.308	Volume: 335.25
Hydrophobic surface: 388.988	Hydrophilic surface: 250.769

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.